2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

C25H24N8O3 — CID 155102938

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O3/c1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14-16,34H,10-13H2,1H3,(H,35,36)
InChIKeyXRNNMVALNVNOQJ-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (PubChem CID 155102938) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
PubChem CID155102938
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O3/c1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14-16,34H,10-13H2,1H3,(H,35,36)
InChIKeyXRNNMVALNVNOQJ-UHFFFAOYSA-N
XLogP2.84
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-2-ylpurin-9-yl]propanoic acid
CID 155102684
methyl 3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103782
4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102889
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;hydrochloride
CID 155103012
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-propylsulfonylpropan-2-one
CID 165054887
4-[4-[9-(2-iminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol
CID 167064069
2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
CID 155102946
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
CID 155103007
4-[4-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]-2-methylphenol
CID 155102949
tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
CID 155102910

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (CID 155102938) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is CC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The InChIKey is XRNNMVALNVNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h2-9,14-16,34H,10-13H2,1H3,(H,35,36).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid has a molecular weight of 484.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is sourced from PubChem (CID 155102938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).